(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol

C23H28O3 — CID 58742295

IUPAC(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C23H28O3/c1-3-22-15-21(2,25)23(26,17-7-5-4-6-8-17)14-18(22)10-9-16-13-19(24)11-12-20(16)22/h4-8,11-13,18,24-26H,3,9-10,14-15H2,1-2H3/t18-,21-,22-,23-/m1/s1
InChIKeyVWFKACUYWYZVSW-RLLPEYFOSA-N
MW352.47 g/mol
LogP4.03
Rot. Bonds2

About (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol

(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (PubChem CID 58742295) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.

Molecular Properties

Compound Name(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
PubChem CID58742295
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
SMILESCC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIInChI=1S/C23H28O3/c1-3-22-15-21(2,25)23(26,17-7-5-4-6-8-17)14-18(22)10-9-16-13-19(24)11-12-20(16)22/h4-8,11-13,18,24-26H,3,9-10,14-15H2,1-2H3/t18-,21-,22-,23-/m1/s1
InChIKeyVWFKACUYWYZVSW-RLLPEYFOSA-N
XLogP4.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The IUPAC name of (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol (CID 58742295) is (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol.
What is the SMILES notation for (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The canonical SMILES for (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12.
What is the InChIKey of (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
The InChIKey is VWFKACUYWYZVSW-RLLPEYFOSA-N. The full InChI is InChI=1S/C23H28O3/c1-3-22-15-21(2,25)23(26,17-7-5-4-6-8-17)14-18(22)10-9-16-13-19(24)11-12-20(16)22/h4-8,11-13,18,24-26H,3,9-10,14-15H2,1-2H3/t18-,21-,22-,23-/m1/s1.
What are the key properties of (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol?
(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol has a molecular weight of 352.47 g/mol, XLogP of 4.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-phenyl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol is sourced from PubChem (CID 58742295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).